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1260601-74-8 molecular structure
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(3S)-4-amino-3-(4-bromophenyl)butanoic acid

ChemBase ID: 800029
Molecular Formular: C10H12BrNO2
Molecular Mass: 258.11178
Monoisotopic Mass: 257.00514063
SMILES and InChIs

SMILES:
C(=O)(C[C@H](CN)c1ccc(cc1)Br)O
Canonical SMILES:
NC[C@H](c1ccc(cc1)Br)CC(=O)O
InChI:
InChI=1S/C10H12BrNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1
InChIKey:
SGNGZDZEUUMNCP-MRVPVSSYSA-N

Cite this record

CBID:800029 http://www.chembase.cn/molecule-800029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-4-amino-3-(4-bromophenyl)butanoic acid
IUPAC Traditional name
(3S)-4-amino-3-(4-bromophenyl)butanoic acid
Synonyms
(S)-4-amino-3-(4-bromophenyl)butanoic acid
CAS Number
1260601-74-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15417 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15417 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.308033  H Acceptors
H Donor LogD (pH = 5.5) -0.6191595 
LogD (pH = 7.4) -0.618508  Log P -0.6175602 
Molar Refractivity 57.6472 cm3 Polarizability 22.560226 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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